N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide

C23H22F7N5O3S — CID 129050937

About N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide

N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide (PubChem CID 129050937) has the molecular formula C23H22F7N5O3S and a molecular weight of 581.51 g/mol. Its IUPAC name is N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide
• PubChem CID: 129050937
• Molecular Formula: C23H22F7N5O3S
• Molecular Weight: 581.51 g/mol
• Exact Mass: 581.13
• IUPAC Name: N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide
• SMILES: CCc1ccc(C(=O)C[C@](NC(=O)Cc2nn[nH]n2)(c2ccc(OCCCC(F)(F)F)cc2F)C(F)(F)F)s1
• InChI: InChI=1S/C23H22F7N5O3S/c1-2-14-5-7-18(39-14)17(36)12-21(23(28,29)30,31-20(37)11-19-32-34-35-33-19)15-6-4-13(10-16(15)24)38-9-3-8-22(25,26)27/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,31,37)(H,32,33,34,35)/t21-/m0/s1
• InChIKey: NPGMYHDORQLCHE-NRFANRHFSA-N
• XLogP: 5.07
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide?

The IUPAC name of N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide (CID 129050937) is N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide.

What is the SMILES notation for N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide?

The canonical SMILES for N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide is CCc1ccc(C(=O)C[C@](NC(=O)Cc2nn[nH]n2)(c2ccc(OCCCC(F)(F)F)cc2F)C(F)(F)F)s1.

What is the InChIKey of N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide?

The InChIKey is NPGMYHDORQLCHE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F7N5O3S/c1-2-14-5-7-18(39-14)17(36)12-21(23(28,29)30,31-20(37)11-19-32-34-35-33-19)15-6-4-13(10-16(15)24)38-9-3-8-22(25,26)27/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,31,37)(H,32,33,34,35)/t21-/m0/s1.

What are the key properties of N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide?

N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide has a molecular weight of 581.51 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide is sourced from PubChem (CID 129050937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).